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La5In3

Alexandria ALEX

Alex-ID: agm007994591 · Space group: I4/mcm (#140)

Basic Information

Formula
La5In3
Alex-ID
agm007994591
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
522.78
ų
Cell a
9.0981
Å
Cell b
9.0981
Å
Cell c
9.0981
Å
α angle
121.17
°
β angle
121.17
°
γ angle
87.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In3
La
10.00 · 62.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.3847
eV/atom
Corrected total energy
-72.0481
eV
Raw total energy
-72.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
17.9290
Total magnetisation
0.4951
μB

Additional Information

Prototype ID

A3B5_68_spg72

Decomposition

La5In3

Computed at

2024-05-14 05:05:49.936665

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007994591).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007994591
data_agm007994591
_cell_length_a     9.09811
_cell_length_b     9.09811
_cell_length_c     9.09811
_cell_angle_alpha  121.16680
_cell_angle_beta   121.16680
_cell_angle_gamma  87.99066
_cell_volume       522.78281
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.51146 0.67604 0.50000 1.00000
  La4 La 0.17604 0.01146 0.50000 1.00000
  La5 La 0.67604 0.17604 0.16458 1.00000
  La6 La 0.01146 0.51146 0.83542 1.00000
  La7 La 0.48854 0.32396 0.50000 1.00000
  La8 La 0.82396 0.98854 0.50000 1.00000
  La9 La 0.32396 0.82396 0.83542 1.00000
  La10 La 0.98854 0.48854 0.16458 1.00000
  In1 In 0.75000 0.75000 0.00000 1.00000
  In2 In 0.25000 0.25000 0.00000 1.00000
  In3 In 0.12936 0.37064 0.50000 1.00000
  In4 In 0.87064 0.62936 0.50000 1.00000
  In5 In 0.37064 0.87064 0.24127 1.00000
  In6 In 0.62936 0.12936 0.75873 1.00000
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